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MMsINC code: MMs02347123

Type: Ionized
Formula: C₁₆H₁₅N₆O₂-

SMILES:

O=C([O-])c1ccc(N(Cc2nc3c(nc(N)cc3N)nc2)C)cc1

InChI:

InChI=1/C16H16N6O2/c1-22(11-4-2-9(3-5-11)16(23)24)8-10-7-19-15-14(20-10)12(17)6-13(18)21-15/h2-7H,8H2,1H3,(H,23,24)(H4,17,18,19,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.113 kcal/mol

Physical Properties
Molecular Weight: 323.336 g/mol	logS: -2.96666	SlogP: 0.4555	Reactive groups: 0

Topological Properties
Globularity: 0.0558682	Sterimol/B1: 2.3859	Sterimol/B2: 2.46246	Sterimol/B3: 4.52815
Sterimol/B4: 6.23781	Sterimol/L: 17.9919

Surface and Volume Properties
Accessible surface: 557.148	Positive charged surface: 360.272	Negative charged surface: 196.876	Volume: 297.5
Hydrophobic surface: 268.306	Hydrophilic surface: 288.842

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02347122
NCID-ZINC01722713